2-hydroxy-2-methyl-1-phenylpropan-1-one

• ChemBase ID: 147919
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(C)(C(=O)c1ccccc1)O
• Canonical SMILES: O=C(C(O)(C)C)c1ccccc1
• InChI: InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3
• InChIKey: XMLYCEVDHLAQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-methyl-1-phenylpropan-1-one
• IUPAC Traditional name: 2-hydroxy-2-methyl-1-phenylpropan-1-one
• Synonyms: 2-Hydroxy-2-methylpropiophenone; 2-Hydroxy-2-methyl-1-phenylpropan-1-one; 2-羟基-2-甲基-1-苯基-1-丙酮

Database IDs

• CAS Number: 7473-98-5
• EC Number: 231-272-0
• MDL Number: MFCD00040710
• PubChem SID: 24865322; 162242100
• PubChem CID: 81984

CALCULATED PROPERTIES

• Acid pKa: 13.4729185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7151754
• LogD (pH = 7.4): 1.715175
• Log P: 1.7151754
• Molar Refractivity: 47.3702 cm^3
• Polarizability: 18.361168 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.077 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• RTECS: UC2977245
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5COC(CH3)2OH

DETAILS

Sigma Aldrich - 405655

Packaging
50, 250 mL in poly bottle